#------------------------------------------------------------------------------
#$Date: 2020-08-13 02:17:34 +0300 (Thu, 13 Aug 2020) $
#$Revision: 255271 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/03/86/4038687.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4038687
loop_
_publ_author_name
'Jiang, Ying'
'Yang, Yang'
'He, Qing'
'Du, Wei'
'Chen, Ying-Chun'
_publ_section_title
;
 Asymmetric Intramolecular Rauhut--Currier Reaction and Its Desymmetric
 Version via Double Thiol/Phase-Transfer Catalysis
;
_journal_name_full               'The Journal of Organic Chemistry'
_journal_paper_doi               10.1021/acs.joc.0c01293
_journal_year                    2020
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C35 H27 Cl O2'
_chemical_formula_sum            'C35 H27 Cl O2'
_chemical_formula_weight         515.01
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2020-01-15
_audit_creation_method
;
Olex2 1.2
(compiled 2017.08.10 svn.r3458 for OlexSys, GUI svn.r5381)
;
_cell_angle_alpha                90
_cell_angle_beta                 97.290(5)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.6569(6)
_cell_length_b                   11.1976(7)
_cell_length_c                   17.9855(9)
_cell_measurement_reflns_used    6852
_cell_measurement_temperature    292.8(9)
_cell_measurement_theta_max      68.9420
_cell_measurement_theta_min      4.6540
_cell_volume                     2728.2(3)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46e (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      air
_diffrn_ambient_temperature      292.8(9)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 15.9595
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
--------------------------------------------------------------------------
  1  ω   -107.00  -4.00   1.00    4.64    --  -34.98 -23.00-163.56  103
  2  ω    -53.00  33.00   1.00    4.64    --  -34.98  57.00-180.00   86
  3  ω     13.00 106.00   1.00    4.64    --   34.98  38.00 120.00   93
  4  ω     16.00 103.00   1.00    4.64    --   34.98  57.00   0.00   87
  5  ω     -4.00  21.00   1.00    4.64    --   34.98  97.00 148.28   25
  6  ω     28.00  90.00   1.00    4.64    --   34.98-125.00  90.00   62
  7  ω      1.00  34.00   1.00    4.64    --   34.98 -99.00 150.00   33
  8  ω     27.00  59.00   1.00    4.64    --   34.98  38.00 -90.00   32
  9  ω     25.00  73.00   1.00    4.64    --   34.98  77.00 -90.00   48
 10  ω      1.00  38.00   1.00    4.64    --   34.98 -99.00  30.00   37
 11  ω     17.00  42.00   1.00    4.64    --   34.98  57.00 -60.00   25
 12  ω    -36.00  37.00   1.00    4.64    --   34.98 -38.00  60.00   73
 13  ω     46.00  71.00   1.00    4.64    --   34.98  38.00 -60.00   25
 14  ω     69.00 104.00   1.00    4.64    --   34.98  77.00-180.00   35
 15  ω     23.00  49.00   1.00    4.64    --   34.98  57.00 120.00   26
 16  ω     19.00  44.00   1.00    4.64    --   34.98  57.00 -90.00   25
 17  ω     62.00 101.00   1.00    4.64    --   34.98  57.00 -60.00   39
 18  ω     64.00  97.00   1.00    4.64    --   34.98  57.00-120.00   33
 19  ω     44.00  72.00   1.00    4.64    --   34.98 -99.00-180.00   28
 20  ω      1.00  37.00   1.00    4.64    --   34.98 -99.00-180.00   36
 21  ω     -4.00  21.00   1.00    4.64    --   34.98  98.00  -6.07   25
 22  ω     17.00  42.00   1.00    4.64    --   34.98  57.00-120.00   25
 23  ω     28.00  73.00   1.00    4.64    --   34.98  77.00-150.00   45
 24  ω     61.00  97.00   1.00    4.64    --   34.98  57.00 -30.00   36
 25  ω     15.00  67.00   1.00    4.64    --   34.98  77.00 150.00   52
 26  ω     87.00 112.00   1.00   18.59    --  106.90  61.00 -30.00   25
 27  ω     81.00 106.00   1.00   18.59    --  106.90  30.00-150.00   25
 28  ω    123.00 175.00   1.00   18.59    --  106.90  77.00 -90.00   52
 29  ω     83.00 109.00   1.00   18.59    --  106.90  30.00-120.00   26
 30  ω     87.00 115.00   1.00   18.59    --  106.90  61.00 -90.00   28
 31  ω     78.00 103.00   1.00   18.59    --  106.90  77.00 -90.00   25
 32  ω     78.00 103.00   1.00   18.59    --  106.90  77.00-120.00   25
 33  ω     81.00 109.00   1.00   18.59    --  106.90  30.00   0.00   28
 34  ω    110.00 168.00   1.00   18.59    --  106.90  77.00-150.00   58
 35  ω     81.00 108.00   1.00   18.59    --  106.90  30.00 -30.00   27
 36  ω     85.00 111.00   1.00   18.59    --  106.90  30.00 -90.00   26
 37  ω     78.00 104.00   1.00   18.59    --  106.90  77.00-150.00   26
 38  ω    109.00 136.00   1.00   18.59    --  106.90 -77.00 -90.00   27
 39  ω     87.00 113.00   1.00   18.59    --  106.90  45.00 -60.00   26
 40  ω     87.00 113.00   1.00   18.59    --  106.90  61.00-180.00   26
 41  ω     37.00 102.00   1.00   18.59    --  106.90 -94.00 -90.00   65
 42  ω     89.00 115.00   1.00   18.59    --  106.90  61.00-150.00   26
 43  ω     37.00 108.00   1.00   18.59    --  106.90 -94.00-180.00   71
 44  ω     87.00 118.00   1.00   18.59    --  106.90  45.00 -30.00   31
 45  ω    129.00 166.00   1.00   18.59    --  106.90  61.00 -60.00   37
 46  ω     87.00 113.00   1.00   18.59    --  106.90  61.00 -60.00   26
 47  ω     79.00 105.00   1.00   18.59    --  106.90  77.00 150.00   26
 48  ω     47.00  74.00   1.00   18.59    --  106.90 -94.00 -60.00   27
 49  ω     87.00 113.00   1.00   18.59    --  106.90  61.00-120.00   26
 50  ω     78.00 104.00   1.00   18.59    --  106.90  77.00 -60.00   26
 51  ω    113.00 176.00   1.00   18.59    --  106.90  77.00   0.00   63
 52  ω     88.00 114.00   1.00   18.59    --  106.90  45.00-150.00   26
 53  ω     87.00 113.00   1.00   18.59    --  106.90  45.00-120.00   26
 54  ω     78.00 105.00   1.00   18.59    --  106.90  77.00   0.00   27
 55  ω     82.00 107.00   1.00   18.59    --  106.90  30.00 -60.00   25
 56  ω     87.00 113.00   1.00   18.59    --  106.90  45.00 -90.00   26
 57  ω     88.00 114.00   1.00   18.59    --  106.90  45.00   0.00   26
 58  ω    117.00 175.00   1.00   18.59    --  106.90  61.00 -30.00   58
 59  ω     79.00 105.00   1.00   18.59    --  106.90  77.00 -30.00   26
 60  ω    122.00 147.00   1.00   18.59    --  106.90  77.00-120.00   25
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Gemini, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.1038090000
_diffrn_orient_matrix_UB_12      0.0009065000
_diffrn_orient_matrix_UB_13      -0.0449707000
_diffrn_orient_matrix_UB_21      0.0463177000
_diffrn_orient_matrix_UB_22      0.0142717000
_diffrn_orient_matrix_UB_23      -0.0732562000
_diffrn_orient_matrix_UB_31      0.0041679000
_diffrn_orient_matrix_UB_32      -0.1368460000
_diffrn_orient_matrix_UB_33      -0.0079261000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0321
_diffrn_reflns_av_unetI/netI     0.0277
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            26069
_diffrn_reflns_point_group_measured_fraction_full 0.882
_diffrn_reflns_point_group_measured_fraction_max 0.860
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         71.717
_diffrn_reflns_theta_min         3.839
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.468
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.40769
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46e (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear light colourless'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   light
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.254
_exptl_crystal_description       plate
_exptl_crystal_F_000             1080
_exptl_crystal_size_max          0.7
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.1
_refine_diff_density_max         0.450
_refine_diff_density_min         -0.342
_refine_diff_density_rms         0.053
_refine_ls_abs_structure_details
;
 Flack x determined using 2305 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.011(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         9184
_refine_ls_number_restraints     105
_refine_ls_restrained_S_all      1.059
_refine_ls_R_factor_all          0.0959
_refine_ls_R_factor_gt           0.0819
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1767P)²+0.4228P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2432
_refine_ls_wR_factor_ref         0.2689
_reflns_Friedel_coverage         0.655
_reflns_Friedel_fraction_full    0.751
_reflns_Friedel_fraction_max     0.719
_reflns_number_gt                7170
_reflns_number_total             9184
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            jo0c01293_si_003.cif
_cod_data_source_block           15
_cod_original_cell_volume        2728.2(2)
_cod_database_code               4038687
_shelx_shelxl_version_number     2018/1
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_reflns_odcompleteness_completeness 99.94
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C013-C023 = C023-C01R = C01R-C022 = C022-C021 = C021-C00V
 1.39 with sigma of 0.0001
 C013-C020 = C020-C01Z = C01Z-C00P = C00P-C01N = C01N-C00V
 1.39 with sigma of 0.0001
 C00Z-C01W = C01W-C01Y = C01Y-C01U = C01U-C024 = C024-C01E
 1.39 with sigma of 0.0001
 C00Z-C01D = C01D-C00Y = C00Y-C01F = C01F-C01X = C01X-C01E
 1.39 with sigma of 0.0001
 C013-C022 = C023-C021 = C01R-C00V
 2.78 with sigma of 0.02
 C013-C00P = C020-C01N = C01Z-C00V
 2.78 with sigma of 0.02
 C00Z-C01U = C01W-C024 = C01Y-C01E
 2.78 with sigma of 0.02
 C00Z-C01F = C01D-C01X = C00Y-C01E
 2.78 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C020 \\sim C013 \\sim C01Z: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
C022 \\sim C01R \\sim C021: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
C023 \\sim C01R \\sim C021: within 2A with sigma of 0.005 and sigma for
terminal atoms of 0.01
C00Z \\sim C01E: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
C01F \\sim C01X: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
C00V \\sim C013: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
C01E \\sim C024: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
C013 \\sim C023: within 2A with sigma of 0.005 and sigma for terminal atoms of
0.01
Uanis(C023) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C024) \\sim Ueq: with sigma of 0.02 and sigma for terminal atoms of 0.04
4.a Ternary CH refined with riding coordinates:
 C009(H009), C00C(H00C), C00D(H00D), C00F(H00F), C00Q(H00Q), C00R(H00R),
 C00S(H00S), C01B(H01B)
4.b Secondary CH2 refined with riding coordinates:
 C00O(H00A,H00B), C00W(H00E,H00G), C010(H01L,H01M), C017(H01N,H01P), C01H(H01A,
 H01E), C01L(H01H,H01J)
4.c Aromatic/amide H refined with riding coordinates:
 C00L(H00L), C00M(H00M), C011(H011), C012(H012), C015(H015), C016(H016),
 C019(H019), C01C(H01C), C01T(H01T), C01I(H01I), C00T(H00T), C01D(H01D),
 C01F(H01F), C01G(H01G), C01J(H01Q), C01K(H01K), C01N(H01R), C01O(H01O),
 C01R(H01S), C022(H022), C021(H021), C023(H023), C01S(H01V), C01U(H01U),
 C01V(H01Z), C00K(H00K), C018(H018), C01P(H01), C01W(H01W), C01X(H01X),
 C01Y(H01Y), C01Z(H0AA), C020(H020), C024(H024)
4.d Fitted hexagon refined as free rotating group:
 C01C(C01T,C01I,C00I,C01A,C00T), C01R(C022,C021,C00V,C013,C023), C01V(C00J,
 C004,C00K,C018,C01P)
;
_olex2_date_sample_data_collection 2020-01-14
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
- Detector area scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 2.424
_oxdiff_exptl_absorpt_empirical_full_min 0.567
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cl01 Cl 1.40395(13) 0.4696(5) 0.38225(17) 0.1396(10) Uani 1 1 d . . . . .
Cl02 Cl 0.50410(18) 0.5517(6) 0.1813(2) 0.200(2) Uani 1 1 d . . . . .
O003 O -0.2194(4) 0.9139(7) 0.1171(4) 0.123(2) Uani 1 1 d . . . . .
C005 C 0.0278(5) 0.9906(7) 0.1445(3) 0.0791(16) Uani 1 1 d . . . . .
O006 O 0.6860(4) 0.0800(8) 0.3348(5) 0.131(2) Uani 1 1 d . . . . .
C007 C 0.9332(4) 0.0025(7) 0.3409(3) 0.0703(14) Uani 1 1 d . . . . .
C008 C -0.0683(6) 1.0252(7) 0.1353(3) 0.0827(17) Uani 1 1 d . . . . .
C009 C 0.8382(4) 0.1843(7) 0.3176(3) 0.0750(14) Uani 1 1 d . . . . .
H009 H 0.830578 0.201067 0.263711 0.090 Uiso 1 1 calc R . . . .
C00A C 0.8346(5) -0.0290(8) 0.3360(3) 0.0789(16) Uani 1 1 d . . . . .
C00B C -0.1311(5) 0.9193(8) 0.1338(4) 0.0870(18) Uani 1 1 d . . . . .
C00C C -0.0929(4) 0.6948(7) 0.1195(3) 0.0740(14) Uani 1 1 d . . . . .
H00C H -0.118150 0.709265 0.066858 0.089 Uiso 1 1 calc R . . . .
C00D C 0.9445(4) 0.1375(7) 0.3398(3) 0.0666(13) Uani 1 1 d . . . . .
H00D H 0.987228 0.161559 0.302601 0.080 Uiso 1 1 calc R . . . .
O00E O -0.1865(6) 0.4237(8) 0.1403(5) 0.136(2) Uani 1 1 d . . . . .
C00F C -0.0655(4) 0.8115(7) 0.1568(3) 0.0744(14) Uani 1 1 d . . . . .
H00F H -0.066887 0.799682 0.210662 0.089 Uiso 1 1 calc R . . . .
C00G C 0.1832(4) 0.6309(7) 0.1056(3) 0.0749(14) Uani 1 1 d . . . . .
O00H O 0.7033(5) 0.5712(8) 0.3193(5) 0.134(2) Uani 1 1 d . . . . .
C00L C 1.2203(5) 0.3979(8) 0.3308(4) 0.0896(18) Uani 1 1 d . . . . .
H00L H 1.242692 0.395977 0.284064 0.108 Uiso 1 1 calc R . . . .
C00M C -0.0229(9) 1.2300(8) 0.1291(4) 0.111(3) Uani 1 1 d . . . . .
H00M H -0.040062 1.310198 0.123435 0.134 Uiso 1 1 calc R . . . .
C00N C 0.7735(4) 0.0768(8) 0.3294(3) 0.0828(16) Uani 1 1 d . . . . .
C00O C 0.9837(4) 0.1867(7) 0.4172(3) 0.0706(13) Uani 1 1 d . . . . .
H00A H 1.049139 0.154436 0.432350 0.085 Uiso 1 1 calc R . . . .
H00B H 0.941208 0.160024 0.453178 0.085 Uiso 1 1 calc R . . . .
C00P C -0.2932(4) 0.5302(2) 0.0540(3) 0.114(3) Uani 1 1 d D . . . .
C00Q C 0.0396(4) 0.8575(7) 0.1471(3) 0.0723(14) Uani 1 1 d . . . . .
H00Q H 0.086738 0.834307 0.190343 0.087 Uiso 1 1 calc R . . . .
C00R C 0.0779(4) 0.6691(7) 0.0784(3) 0.0751(14) Uani 1 1 d . . . . .
H00R H 0.062482 0.640122 0.026860 0.090 Uiso 1 1 calc R . . . .
C00S C 0.9892(4) 0.3244(7) 0.4189(3) 0.0687(13) Uani 1 1 d . . . . .
H00S H 0.978728 0.349177 0.469532 0.082 Uiso 1 1 calc R . . . .
C00U C 1.0903(4) 0.3683(6) 0.4066(3) 0.0641(11) Uani 1 1 d . . . . .
C00W C 0.0715(5) 0.8067(7) 0.0753(3) 0.0785(15) Uani 1 1 d . . . . .
H00E H 0.135399 0.839272 0.068029 0.094 Uiso 1 1 calc R . . . .
H00G H 0.024420 0.830544 0.032855 0.094 Uiso 1 1 calc R . . . .
C00X C 0.6952(4) 0.4732(10) 0.3507(5) 0.098(2) Uani 1 1 d . . . . .
C00Y C 0.6621(4) 0.4758(2) 0.4257(3) 0.123(3) Uani 1 1 d D . . . .
C00Z C 0.5909(4) 0.3888(4) 0.5257(2) 0.157(4) Uani 1 1 d D U . . .
C010 C -0.1741(5) 0.6330(8) 0.1583(4) 0.0862(17) Uani 1 1 d . . . . .
H01L H -0.146621 0.611601 0.208987 0.103 Uiso 1 1 calc R . . . .
H01M H -0.227044 0.689597 0.161868 0.103 Uiso 1 1 calc R . . . .
C011 C 0.8083(6) -0.1510(9) 0.3410(4) 0.094(2) Uani 1 1 d . . . . .
H011 H 0.742163 -0.172881 0.336953 0.113 Uiso 1 1 calc R . . . .
C012 C 0.2430(5) 0.5857(9) 0.0565(4) 0.096(2) Uani 1 1 d . . . . .
H012 H 0.216704 0.570697 0.007120 0.115 Uiso 1 1 calc R . . . .
C014 C 1.2823(4) 0.4312(8) 0.3920(4) 0.0880(18) Uani 1 1 d . . . . .
C015 C 0.2242(6) 0.6461(9) 0.1789(4) 0.096(2) Uani 1 1 d . . . . .
H015 H 0.184703 0.673744 0.213668 0.116 Uiso 1 1 calc R . . . .
C016 C 0.8777(7) -0.2337(8) 0.3515(4) 0.100(2) Uani 1 1 d . . . . .
H016 H 0.859390 -0.313333 0.354849 0.120 Uiso 1 1 calc R . . . .
C017 C 0.0000(5) 0.6160(7) 0.1235(4) 0.0819(15) Uani 1 1 d . . . . .
H01N H 0.028334 0.607197 0.175438 0.098 Uiso 1 1 calc R . . . .
H01P H -0.018540 0.537244 0.104124 0.098 Uiso 1 1 calc R . . . .
C019 C 0.3422(6) 0.5620(10) 0.0793(6) 0.117(3) Uani 1 1 d . . . . .
H019 H 0.382234 0.534170 0.044904 0.140 Uiso 1 1 calc R . . . .
C01B C 0.8135(4) 0.2980(8) 0.3568(3) 0.0760(15) Uani 1 1 d . . . . .
H01B H 0.798413 0.277155 0.406994 0.091 Uiso 1 1 calc R . . . .
C01C C 1.1527(4) -0.2627(6) 0.3704(3) 0.126(4) Uani 1 1 d . . . . .
H01C H 1.200662 -0.322098 0.377176 0.152 Uiso 1 1 calc R . . . .
C01T C 1.1803(3) -0.1443(7) 0.3625(3) 0.108(2) Uani 1 1 d G . . . .
H01T H 1.246655 -0.124518 0.364082 0.129 Uiso 1 1 calc R . . . .
C01I C 1.1087(3) -0.0556(5) 0.3524(3) 0.0895(18) Uani 1 1 d G . . . .
H01I H 1.127119 0.023599 0.347157 0.107 Uiso 1 1 calc R . . . .
C00I C 1.0095(3) -0.0852(5) 0.3501(2) 0.0789(16) Uani 1 1 d G . . . .
C01A C 0.9819(4) -0.2036(6) 0.3580(2) 0.092(2) Uani 1 1 d G . . . .
C00T C 1.0536(5) -0.2924(5) 0.3681(3) 0.111(3) Uani 1 1 d G . . . .
H00T H 1.035130 -0.371562 0.373345 0.134 Uiso 1 1 calc R . . . .
C01D C 0.6266(4) 0.3738(4) 0.45734(19) 0.144(5) Uani 1 1 d D . . . .
H01D H 0.626788 0.299724 0.434017 0.173 Uiso 1 1 calc R . . . .
C01E C 0.5935(4) 0.4967(4) 0.5649(2) 0.166(4) Uani 1 1 d D U . . .
C01F C 0.6658(5) 0.5837(3) 0.4642(2) 0.168(4) Uani 1 1 d D U . . .
H01F H 0.691294 0.650249 0.442351 0.202 Uiso 1 1 calc R . . . .
C01G C 1.1244(5) 0.3670(8) 0.3375(3) 0.0853(18) Uani 1 1 d . . . . .
H01G H 1.082105 0.345077 0.295029 0.102 Uiso 1 1 calc R . . . .
C01H C 0.7232(5) 0.3651(9) 0.3150(4) 0.094(2) Uani 1 1 d . . . . .
H01A H 0.737629 0.385042 0.265069 0.112 Uiso 1 1 calc R . . . .
H01E H 0.667081 0.311287 0.309573 0.112 Uiso 1 1 calc R . . . .
C01J C -0.0947(7) 1.1470(9) 0.1280(4) 0.100(2) Uani 1 1 d . . . . .
H01Q H -0.160773 1.169669 0.122491 0.120 Uiso 1 1 calc R . . . .
C01K C 1.1540(5) 0.4070(8) 0.4665(3) 0.0825(16) Uani 1 1 d . . . . .
H01K H 1.131913 0.411678 0.513258 0.099 Uiso 1 1 calc R . . . .
C01L C 0.9041(4) 0.3777(7) 0.3650(4) 0.0778(15) Uani 1 1 d . . . . .
H01H H 0.886825 0.455279 0.383514 0.093 Uiso 1 1 calc R . . . .
H01J H 0.925831 0.389241 0.316195 0.093 Uiso 1 1 calc R . . . .
C01M C -0.2168(6) 0.5225(9) 0.1189(5) 0.097(2) Uani 1 1 d . . . . .
C01N C -0.3420(3) 0.6340(3) 0.0283(2) 0.142(5) Uani 1 1 d D . . . .
H01R H -0.324857 0.708298 0.049034 0.171 Uiso 1 1 calc R . . . .
C01O C 1.2499(5) 0.4395(9) 0.4600(4) 0.102(2) Uani 1 1 d . . . . .
H01O H 1.291651 0.466520 0.501528 0.123 Uiso 1 1 calc R . . . .
C01Q C 0.3804(5) 0.5793(10) 0.1515(6) 0.115(3) Uani 1 1 d . . . . .
C01R C -0.5744(3) 0.6006(4) -0.1447(2) 0.183(3) Uani 1 1 d D U . . .
H01S H -0.626744 0.593964 -0.182934 0.219 Uiso 1 1 calc R . . . .
C022 C -0.5473(4) 0.7120(3) -0.1147(3) 0.183(4) Uani 1 1 d DG U . . .
H022 H -0.581508 0.779865 -0.132942 0.220 Uiso 1 1 calc R . . . .
C021 C -0.4691(4) 0.7218(5) -0.0575(3) 0.183(4) Uani 1 1 d DG U . . .
H021 H -0.450955 0.796358 -0.037510 0.219 Uiso 1 1 calc R . . . .
C00V C -0.4180(3) 0.6203(6) -0.0303(3) 0.158(3) Uani 1 1 d DG U . . .
C013 C -0.4451(4) 0.5090(5) -0.0603(3) 0.162(3) Uani 1 1 d DG U . . .
C023 C -0.5233(4) 0.4991(3) -0.1175(3) 0.182(3) Uani 1 1 d DG U . . .
H023 H -0.541424 0.424554 -0.137492 0.218 Uiso 1 1 calc R . . . .
C01S C 0.3228(6) 0.6213(10) 0.2024(5) 0.111(3) Uani 1 1 d . . . . .
H01V H 0.349243 0.633198 0.252140 0.133 Uiso 1 1 calc R . . . .
C01U C 0.5177(6) 0.4191(2) 0.6657(3) 0.214(10) Uani 1 1 d D . . . .
H01U H 0.491109 0.426995 0.710593 0.257 Uiso 1 1 calc R . . . .
C01V C 0.1500(6) 1.2856(6) 0.1406(3) 0.133(4) Uani 1 1 d . . . . .
H01Z H 0.131655 1.365075 0.133250 0.159 Uiso 1 1 calc R . . . .
C00J C 0.0782(4) 1.1973(6) 0.1386(3) 0.098(2) Uani 1 1 d G . . . .
C004 C 0.1056(4) 1.0785(6) 0.1496(2) 0.0860(18) Uani 1 1 d G . . . .
C00K C 0.2050(4) 1.0478(6) 0.1625(3) 0.102(2) Uani 1 1 d G . . . .
H00K H 0.223343 0.968320 0.169843 0.122 Uiso 1 1 calc R . . . .
C018 C 0.2768(3) 1.1361(8) 0.1645(3) 0.128(3) Uani 1 1 d G . . . .
H018 H 0.343302 1.115597 0.173161 0.153 Uiso 1 1 calc R . . . .
C01P C 0.2494(5) 1.2549(7) 0.1535(4) 0.139(4) Uani 1 1 d G . . . .
H01 H 0.297459 1.313974 0.154865 0.167 Uiso 1 1 calc R . . . .
C01W C 0.5506(4) 0.2927(4) 0.5602(2) 0.168(6) Uani 1 1 d D . . . .
H01W H 0.546313 0.217978 0.537411 0.201 Uiso 1 1 calc R . . . .
C01X C 0.6332(5) 0.5966(4) 0.5339(2) 0.179(4) Uani 1 1 d D U . . .
H01X H 0.637774 0.669468 0.558899 0.214 Uiso 1 1 calc R . . . .
C01Y C 0.5168(5) 0.3097(3) 0.6291(2) 0.185(7) Uani 1 1 d D . . . .
H01Y H 0.492004 0.243899 0.652140 0.222 Uiso 1 1 calc R . . . .
C01Z C -0.3196(4) 0.4224(3) 0.0186(3) 0.164(4) Uani 1 1 d D U . . .
H0AA H -0.283023 0.355735 0.035987 0.197 Uiso 1 1 calc R . . . .
C020 C -0.3947(3) 0.4037(4) -0.0399(3) 0.171(3) Uani 1 1 d D U . . .
H020 H -0.409396 0.330130 -0.062632 0.205 Uiso 1 1 calc R . . . .
C024 C 0.5595(4) 0.5164(4) 0.6335(2) 0.187(4) Uani 1 1 d D U . . .
H024 H 0.564468 0.590763 0.656647 0.225 Uiso 1 1 calc R . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C008 C005 C00Q 112.7(6) . . ?
C008 C005 C004 120.4(6) . . ?
C004 C005 C00Q 126.9(6) . . ?
C00A C007 C00D 110.6(6) . . ?
C00A C007 C00I 121.5(6) . . ?
C00I C007 C00D 127.8(5) . . ?
C005 C008 C00B 109.1(6) . . ?
C005 C008 C01J 121.2(8) . . ?
C01J C008 C00B 129.7(7) . . ?
C00D C009 H009 107.3 . . ?
C00N C009 H009 107.3 . . ?
C00N C009 C00D 103.8(5) . . ?
C01B C009 H009 107.3 . . ?
C01B C009 C00D 115.0(5) . . ?
C01B C009 C00N 115.6(5) . . ?
C007 C00A C00N 110.1(6) . . ?
C007 C00A C011 119.5(7) . . ?
C011 C00A C00N 130.3(7) . . ?
O003 C00B C008 127.7(7) . . ?
O003 C00B C00F 124.1(8) . . ?
C008 C00B C00F 108.2(6) . . ?
C00F C00C H00C 109.0 . . ?
C00F C00C C010 110.0(5) . . ?
C00F C00C C017 108.8(5) . . ?
C010 C00C H00C 109.0 . . ?
C017 C00C H00C 109.0 . . ?
C017 C00C C010 110.9(5) . . ?
C007 C00D C009 104.3(5) . . ?
C007 C00D H00D 110.6 . . ?
C007 C00D C00O 111.8(4) . . ?
C009 C00D H00D 110.6 . . ?
C00O C00D C009 108.8(5) . . ?
C00O C00D H00D 110.6 . . ?
C00B C00F H00F 106.9 . . ?
C00B C00F C00Q 103.0(5) . . ?
C00C C00F C00B 117.6(5) . . ?
C00C C00F H00F 106.9 . . ?
C00C C00F C00Q 114.9(5) . . ?
C00Q C00F H00F 106.9 . . ?
C012 C00G C00R 120.8(6) . . ?
C012 C00G C015 117.3(6) . . ?
C015 C00G C00R 121.8(6) . . ?
C014 C00L H00L 119.9 . . ?
C014 C00L C01G 120.2(6) . . ?
C01G C00L H00L 119.9 . . ?
C01J C00M H00M 119.4 . . ?
C01J C00M C00J 121.2(7) . . ?
C00J C00M H00M 119.4 . . ?
O006 C00N C009 125.7(8) . . ?
O006 C00N C00A 125.6(7) . . ?
C00A C00N C009 108.7(5) . . ?
C00D C00O H00A 109.0 . . ?
C00D C00O H00B 109.0 . . ?
C00D C00O C00S 112.8(4) . . ?
H00A C00O H00B 107.8 . . ?
C00S C00O H00A 109.0 . . ?
C00S C00O H00B 109.0 . . ?
C01N C00P C01M 125.3(5) . . ?
C01N C00P C01Z 119.2(5) . . ?
C01Z C00P C01M 115.5(5) . . ?
C005 C00Q C00F 103.6(5) . . ?
C005 C00Q H00Q 110.2 . . ?
C005 C00Q C00W 112.7(5) . . ?
C00F C00Q H00Q 110.2 . . ?
C00W C00Q C00F 109.8(5) . . ?
C00W C00Q H00Q 110.2 . . ?
C00G C00R H00R 106.9 . . ?
C00G C00R C00W 109.9(5) . . ?
C00G C00R C017 114.3(5) . . ?
C00W C00R H00R 106.9 . . ?
C017 C00R H00R 106.9 . . ?
C017 C00R C00W 111.5(5) . . ?
C00O C00S H00S 106.8 . . ?
C00U C00S C00O 111.4(5) . . ?
C00U C00S H00S 106.8 . . ?
C00U C00S C01L 114.5(5) . . ?
C01L C00S C00O 110.2(5) . . ?
C01L C00S H00S 106.8 . . ?
C01G C00U C00S 123.3(5) . . ?
C01K C00U C00S 119.4(5) . . ?
C01K C00U C01G 117.3(5) . . ?
C00Q C00W C00R 111.2(5) . . ?
C00Q C00W H00E 109.4 . . ?
C00Q C00W H00G 109.4 . . ?
C00R C00W H00E 109.4 . . ?
C00R C00W H00G 109.4 . . ?
H00E C00W H00G 108.0 . . ?
O00H C00X C00Y 116.9(9) . . ?
O00H C00X C01H 119.5(8) . . ?
C01H C00X C00Y 123.5(8) . . ?
C01D C00Y C00X 121.3(5) . . ?
C01D C00Y C01F 120.2(5) . . ?
C01F C00Y C00X 118.4(5) . . ?
C01D C00Z C01E 124.1(4) . . ?
C01W C00Z C01D 120.3(4) . . ?
C01W C00Z C01E 115.6(3) . . ?
C00C C010 H01L 108.7 . . ?
C00C C010 H01M 108.7 . . ?
H01L C010 H01M 107.6 . . ?
C01M C010 C00C 114.3(6) . . ?
C01M C010 H01L 108.7 . . ?
C01M C010 H01M 108.7 . . ?
C00A C011 H011 120.0 . . ?
C016 C011 C00A 120.1(7) . . ?
C016 C011 H011 120.0 . . ?
C00G C012 H012 119.4 . . ?
C00G C012 C019 121.1(8) . . ?
C019 C012 H012 119.4 . . ?
C00L C014 Cl01 119.4(6) . . ?
C00L C014 C01O 120.8(6) . . ?
C01O C014 Cl01 119.8(6) . . ?
C00G C015 H015 119.0 . . ?
C00G C015 C01S 122.0(7) . . ?
C01S C015 H015 119.0 . . ?
C011 C016 H016 119.1 . . ?
C011 C016 C01A 121.8(6) . . ?
C01A C016 H016 119.1 . . ?
C00C C017 H01N 109.2 . . ?
C00C C017 H01P 109.2 . . ?
C00R C017 C00C 112.1(5) . . ?
C00R C017 H01N 109.2 . . ?
C00R C017 H01P 109.2 . . ?
H01N C017 H01P 107.9 . . ?
C012 C019 H019 120.0 . . ?
C01Q C019 C012 120.0(8) . . ?
C01Q C019 H019 120.0 . . ?
C009 C01B H01B 108.3 . . ?
C009 C01B C01H 113.1(5) . . ?
C009 C01B C01L 108.2(5) . . ?
C01H C01B H01B 108.3 . . ?
C01L C01B H01B 108.3 . . ?
C01L C01B C01H 110.5(5) . . ?
C01T C01C H01C 120.0 . . ?
C01T C01C C00T 120.0 . . ?
C00T C01C H01C 120.0 . . ?
C01C C01T H01T 120.0 . . ?
C01C C01T C01I 120.0 . . ?
C01I C01T H01T 120.0 . . ?
C01T C01I H01I 120.0 . . ?
C00I C01I C01T 120.0 . . ?
C00I C01I H01I 120.0 . . ?
C01I C00I C007 122.3(4) . . ?
C01A C00I C007 117.7(4) . . ?
C01A C00I C01I 120.0 . . ?
C00I C01A C016 119.2(5) . . ?
C00T C01A C016 120.7(5) . . ?
C00T C01A C00I 120.0 . . ?
C01C C00T H00T 120.0 . . ?
C01A C00T C01C 120.0 . . ?
C01A C00T H00T 120.0 . . ?
C00Y C01D C00Z 116.3(4) . . ?
C00Y C01D H01D 121.9 . . ?
C00Z C01D H01D 121.9 . . ?
C01X C01E C00Z 118.7(3) . . ?
C01X C01E C024 114.8(4) . . ?
C024 C01E C00Z 126.5(4) . . ?
C00Y C01F H01F 118.5 . . ?
C01X C01F C00Y 122.9(5) . . ?
C01X C01F H01F 118.5 . . ?
C00L C01G C00U 120.7(6) . . ?
C00L C01G H01G 119.7 . . ?
C00U C01G H01G 119.7 . . ?
C00X C01H C01B 115.4(6) . . ?
C00X C01H H01A 108.4 . . ?
C00X C01H H01E 108.4 . . ?
C01B C01H H01A 108.4 . . ?
C01B C01H H01E 108.4 . . ?
H01A C01H H01E 107.5 . . ?
C008 C01J H01Q 120.4 . . ?
C00M C01J C008 119.1(8) . . ?
C00M C01J H01Q 120.4 . . ?
C00U C01K H01K 118.9 . . ?
C00U C01K C01O 122.2(6) . . ?
C01O C01K H01K 118.9 . . ?
C00S C01L H01H 109.2 . . ?
C00S C01L H01J 109.2 . . ?
C01B C01L C00S 112.0(5) . . ?
C01B C01L H01H 109.2 . . ?
C01B C01L H01J 109.2 . . ?
H01H C01L H01J 107.9 . . ?
O00E C01M C00P 118.7(8) . . ?
O00E C01M C010 119.9(8) . . ?
C00P C01M C010 121.4(8) . . ?
C00P C01N H01R 121.9 . . ?
C00P C01N C00V 116.2(5) . . ?
C00V C01N H01R 121.9 . . ?
C014 C01O C01K 118.7(6) . . ?
C014 C01O H01O 120.7 . . ?
C01K C01O H01O 120.7 . . ?
C019 C01Q Cl02 120.9(7) . . ?
C019 C01Q C01S 120.6(7) . . ?
C01S C01Q Cl02 118.5(8) . . ?
C022 C01R H01S 120.0 . . ?
C022 C01R C023 120.0 . . ?
C023 C01R H01S 120.0 . . ?
C01R C022 H022 120.0 . . ?
C01R C022 C021 120.0 . . ?
C021 C022 H022 120.0 . . ?
C022 C021 H021 120.0 . . ?
C00V C021 C022 120.0 . . ?
C00V C021 H021 120.0 . . ?
C021 C00V C01N 118.1(5) . . ?
C021 C00V C013 120.0 . . ?
C013 C00V C01N 121.9(5) . . ?
C00V C013 C023 120.0 . . ?
C020 C013 C00V 124.1(4) . . ?
C020 C013 C023 115.8(4) . . ?
C01R C023 H023 120.0 . . ?
C013 C023 C01R 120.0 . . ?
C013 C023 H023 120.0 . . ?
C015 C01S H01V 120.5 . . ?
C01Q C01S C015 118.9(8) . . ?
C01Q C01S H01V 120.5 . . ?
C01Y C01U H01U 120.9 . . ?
C024 C01U H01U 120.9 . . ?
C024 C01U C01Y 118.2(5) . . ?
C00J C01V H01Z 120.0 . . ?
C00J C01V C01P 120.0 . . ?
C01P C01V H01Z 120.0 . . ?
C01V C00J C00M 119.5(5) . . ?
C01V C00J C004 120.0 . . ?
C004 C00J C00M 120.4(5) . . ?
C00J C004 C005 117.4(4) . . ?
C00K C004 C005 122.5(4) . . ?
C00K C004 C00J 120.0 . . ?
C004 C00K H00K 120.0 . . ?
C018 C00K C004 120.0 . . ?
C018 C00K H00K 120.0 . . ?
C00K C018 H018 120.0 . . ?
C01P C018 C00K 120.0 . . ?
C01P C018 H018 120.0 . . ?
C01V C01P H01 120.0 . . ?
C018 C01P C01V 120.0 . . ?
C018 C01P H01 120.0 . . ?
C00Z C01W H01W 120.4 . . ?
C00Z C01W C01Y 119.1(4) . . ?
C01Y C01W H01W 120.4 . . ?
C01E C01X H01X 121.2 . . ?
C01F C01X C01E 117.7(4) . . ?
C01F C01X H01X 121.2 . . ?
C01U C01Y H01Y 118.0 . . ?
C01W C01Y C01U 124.0(5) . . ?
C01W C01Y H01Y 118.0 . . ?
C00P C01Z H0AA 116.5 . . ?
C020 C01Z C00P 127.0(5) . . ?
C020 C01Z H0AA 116.5 . . ?
C013 C020 C01Z 111.4(4) . . ?
C013 C020 H020 124.3 . . ?
C01Z C020 H020 124.3 . . ?
C01E C024 H024 121.7 . . ?
C01U C024 C01E 116.6(4) . . ?
C01U C024 H024 121.7 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cl01 C014 1.747(6) . ?
Cl02 C01Q 1.734(8) . ?
O003 C00B 1.206(9) . ?
C005 C008 1.359(10) . ?
C005 C00Q 1.499(9) . ?
C005 C004 1.443(8) . ?
O006 C00N 1.212(8) . ?
C007 C00A 1.384(8) . ?
C007 C00D 1.520(8) . ?
C007 C00I 1.427(7) . ?
C008 C00B 1.461(11) . ?
C008 C01J 1.413(10) . ?
C009 H009 0.9800 . ?
C009 C00D 1.547(8) . ?
C009 C00N 1.524(9) . ?
C009 C01B 1.513(10) . ?
C00A C00N 1.445(11) . ?
C00A C011 1.419(11) . ?
C00B C00F 1.530(9) . ?
C00C H00C 0.9800 . ?
C00C C00F 1.495(10) . ?
C00C C010 1.546(9) . ?
C00C C017 1.539(9) . ?
C00D H00D 0.9800 . ?
C00D C00O 1.529(7) . ?
O00E C01M 1.226(11) . ?
C00F H00F 0.9800 . ?
C00F C00Q 1.556(8) . ?
C00G C00R 1.521(8) . ?
C00G C012 1.374(9) . ?
C00G C015 1.375(10) . ?
O00H C00X 1.246(11) . ?
C00L H00L 0.9300 . ?
C00L C014 1.353(10) . ?
C00L C01G 1.374(9) . ?
C00M H00M 0.9300 . ?
C00M C01J 1.350(14) . ?
C00M C00J 1.417(12) . ?
C00O H00A 0.9700 . ?
C00O H00B 0.9700 . ?
C00O C00S 1.544(9) . ?
C00P C01M 1.465(10) . ?
C00P C01N 1.39000(15) . ?
C00P C01Z 1.39000(15) . ?
C00Q H00Q 0.9800 . ?
C00Q C00W 1.524(8) . ?
C00R H00R 0.9800 . ?
C00R C00W 1.544(9) . ?
C00R C017 1.537(8) . ?
C00S H00S 0.9800 . ?
C00S C00U 1.508(7) . ?
C00S C01L 1.536(8) . ?
C00U C01G 1.382(8) . ?
C00U C01K 1.368(8) . ?
C00W H00E 0.9700 . ?
C00W H00G 0.9700 . ?
C00X C00Y 1.476(10) . ?
C00X C01H 1.443(13) . ?
C00Y C01D 1.39000(15) . ?
C00Y C01F 1.39000(15) . ?
C00Z C01D 1.39001(15) . ?
C00Z C01E 1.397(6) . ?
C00Z C01W 1.38999(15) . ?
C010 H01L 0.9700 . ?
C010 H01M 0.9700 . ?
C010 C01M 1.507(12) . ?
C011 H011 0.9300 . ?
C011 C016 1.321(12) . ?
C012 H012 0.9300 . ?
C012 C019 1.390(11) . ?
C014 C01O 1.355(11) . ?
C015 H015 0.9300 . ?
C015 C01S 1.387(10) . ?
C016 H016 0.9300 . ?
C016 C01A 1.453(10) . ?
C017 H01N 0.9700 . ?
C017 H01P 0.9700 . ?
C019 H019 0.9300 . ?
C019 C01Q 1.351(14) . ?
C01B H01B 0.9800 . ?
C01B C01H 1.554(9) . ?
C01B C01L 1.518(8) . ?
C01C H01C 0.9300 . ?
C01C C01T 1.3900 . ?
C01C C00T 1.3900 . ?
C01T H01T 0.9300 . ?
C01T C01I 1.3900 . ?
C01I H01I 0.9300 . ?
C01I C00I 1.3900 . ?
C00I C01A 1.3900 . ?
C01A C00T 1.3900 . ?
C00T H00T 0.9300 . ?
C01D H01D 0.9300 . ?
C01E C01X 1.39000(15) . ?
C01E C024 1.39000(16) . ?
C01F H01F 0.9300 . ?
C01F C01X 1.39000(15) . ?
C01G H01G 0.9300 . ?
C01H H01A 0.9700 . ?
C01H H01E 0.9700 . ?
C01J H01Q 0.9300 . ?
C01K H01K 0.9300 . ?
C01K C01O 1.378(10) . ?
C01L H01H 0.9700 . ?
C01L H01J 0.9700 . ?
C01N H01R 0.9300 . ?
C01N C00V 1.3900 . ?
C01O H01O 0.9300 . ?
C01Q C01S 1.364(13) . ?
C01R H01S 0.9300 . ?
C01R C022 1.3900 . ?
C01R C023 1.3900 . ?
C022 H022 0.9300 . ?
C022 C021 1.3900 . ?
C021 H021 0.9300 . ?
C021 C00V 1.3900 . ?
C00V C013 1.3900 . ?
C013 C023 1.3900 . ?
C013 C020 1.3900 . ?
C023 H023 0.9300 . ?
C01S H01V 0.9300 . ?
C01U H01U 0.9300 . ?
C01U C01Y 1.39000(15) . ?
C01U C024 1.39000(15) . ?
C01V H01Z 0.9300 . ?
C01V C00J 1.3900 . ?
C01V C01P 1.3900 . ?
C00J C004 1.3900 . ?
C004 C00K 1.3900 . ?
C00K H00K 0.9300 . ?
C00K C018 1.3900 . ?
C018 H018 0.9300 . ?
C018 C01P 1.3900 . ?
C01P H01 0.9300 . ?
C01W H01W 0.9300 . ?
C01W C01Y 1.39000(16) . ?
C01X H01X 0.9300 . ?
C01Y H01Y 0.9300 . ?
C01Z H0AA 0.9300 . ?
C01Z C020 1.38999(16) . ?
C020 H020 0.9300 . ?
C024 H024 0.9300 . ?
